N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

C33H35Cl2N3O2S — CID 73354842

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2cccnc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C33H35Cl2N3O2S/c1-37(33(39)29-10-5-8-23-7-3-4-9-27(23)29)22-26(25-12-13-30(34)31(35)21-25)16-20-38-18-14-24(15-19-38)28-11-6-17-36-32(28)41(2)40/h3-13,17,21,24,26H,14-16,18-20,22H2,1-2H3/t26-,41?/m1/s1
InChIKeyWJTJNOGJRJYRJN-VUCMSXJASA-N
MW608.64 g/mol
LogP7.40
Rot. Bonds9

About N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 73354842) has the molecular formula C33H35Cl2N3O2S and a molecular weight of 608.64 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
PubChem CID73354842
Molecular FormulaC33H35Cl2N3O2S
Molecular Weight608.64 g/mol
Exact Mass607.18
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2cccnc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C33H35Cl2N3O2S/c1-37(33(39)29-10-5-8-23-7-3-4-9-27(23)29)22-26(25-12-13-30(34)31(35)21-25)16-20-38-18-14-24(15-19-38)28-11-6-17-36-32(28)41(2)40/h3-13,17,21,24,26H,14-16,18-20,22H2,1-2H3/t26-,41?/m1/s1
InChIKeyWJTJNOGJRJYRJN-VUCMSXJASA-N
XLogP7.40
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 73350333
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide
CID 57022793
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11039555
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 18715617
methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
CID 11093690
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 18715637
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 22622403
N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride
CID 67713411
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide
CID 22942311
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
CID 22622414
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70157888
3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 70203800

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 73354842) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2cccnc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The InChIKey is WJTJNOGJRJYRJN-VUCMSXJASA-N. The full InChI is InChI=1S/C33H35Cl2N3O2S/c1-37(33(39)29-10-5-8-23-7-3-4-9-27(23)29)22-26(25-12-13-30(34)31(35)21-25)16-20-38-18-14-24(15-19-38)28-11-6-17-36-32(28)41(2)40/h3-13,17,21,24,26H,14-16,18-20,22H2,1-2H3/t26-,41?/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 608.64 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 73354842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).